5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-[4-(dimethylamino)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006910
- Name
- 5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-[4-(dimethylamino)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
- Molecular Formula
- C24H25ClN8O2
- Molecular Weight
- 492.1788997 g/mol
- Structure
-
- IUPAC Name
- 5-[[3-[(2-chloroacetyl)amino]phenyl]methylamino]-7-[4-(dimethylamino)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
- InChI
- InChI=1S/C24H25ClN8O2/c1-32(2)18-8-6-16(7-9-18)30-22-20(21(26)35)23-27-10-11-33(23)24(31-22)28-14-15-4-3-5-17(12-15)29-19(34)13-25/h3-12,30H,13-14H2,1-2H3,(H2,26,35)(H,28,31)(H,29,34)
- InChI Key
- AACCPTJPXREQGW-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc(Nc2nc(NCc3cccc(NC(=O)CCl)c3)n3ccnc3c2C(N)=O)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
492.1788997 g/mol
Computed by RDKit
- logP
-
3.33
Computed by ALOGPS
- logS
-
-4.55
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
129.68 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.